Browsing by Subject Theoretical and Computational Chemistry


Or, select a letter below to start browsing
0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
Showing results 1 to 20 of 21  next >
Publication DateTitleAuthor(s)Date Added
2010Characterization of 4-(Benzothiazol-2-yl)phenylnitrenium Ion from a Putative Metabolite of a Model Antitumor DrugChakraborty, Mrinal; Jin, Kyoung Joo; Glover, Stephen ; Novak, Michael11-Oct-2010
2017Development of the HERON Reaction: A Historical AccountGlover, Stephen 18-May-2017
2001Differential solvation free energies across the ice-water interface: Simple solutes and the SPC/E model of waterGay, Shawn C; Smith, Erica ; Basak, Tanmay; Haymet, Anthony D J12-Aug-2014
2002Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of waterGay, Shawn C; Smith, Erica ; Haymet, Anthony D J12-Aug-2014
2014Formation and HERON reactivity of cyclic 'N,N'-dialkoxyamidesGlover, Stephen ; Rosser, Adam A ; Taherpour, Avat; Greatrex, Ben 10-Apr-2014
2002Free Energy of Solute Transfer at the Ice/Water InterfaceSmith, Erica ; Bryk, Taras; Haymet, Anthony D J12-Aug-2014
2005Free energy of solvation of simple ions: Molecular-dynamics study of solvation of Cl- and Na+ in the ice/water interfaceSmith, Erica ; Bryk, Taras; Haymet, Anthony D J19-Jul-2011
2015HERON reactions of anomeric amides: understanding the driving forceGlover, Stephen ; Rosser, Adam A 9-Apr-2015
2009Hydrolysis and Photolysis of 4-Acetoxy-4-(benzothiazol-2-yl)-2,5-cyclohexadien-1-one, a Model Anti-Tumor Quinol EsterWang, Yue-Ting; Jin, Kyoung Joo; Myers, Lauren R; Glover, Stephen ; Novak, Michael11-Mar-2010
2015Inhibition of Homogeneous Formation of Magnesium Hydroxide by Low Molar Mass Poly(Acrylic Acid) with Different End-GroupsAl-Hamzah, Ali; Smith, Erica ; Fellows, Chris 14-Jan-2016
2004Ion Solubility in Ice: Calculation of Potentially Favorable Positions of CI- and Na+ Ions in the SPC/E Model of Ice 1 h*Smith, Erica ; Haymet, Anthony D J12-Aug-2014
2002Ions and Other Solutes at the Ice/Water InterfaceSmith, Erica ; Haymet, Anthony D J13-Aug-2014
2007Molecular dynamics simulations of antifreeze proteins at a lipid/water interfaceSmith, Erica ; Dalal, Pranav; Madura, Jeffry D; Haymet, Anthony D J13-Aug-2014
2009'N'-Heteroatom-substituted hydroxamic estersGlover, Stephen 16-Mar-2010
2012Reliable Determination of Amidicity in Acyclic Amides and LactamsGlover, Stephen ; Rosser, Adam A 1-Aug-2012
2007Reply to "Comment on 'Molecular dynamics study of solvation of Cl− and Na+ in the ice/water interface' [J. Chem. Phys. 123, 034706 (2005)]"Smith, Erica ; Bryk, Taras; Haymet, Anthony D J12-Aug-2014
2016The role of substituents in the HERON reaction of anomeric amidesGlover, Stephen ; Rosser, Adam A 30-Mar-2017
2009S'N'2 Substitution Reactions at the Amide Nitrogen in the Anomeric Mutagens, 'N-Acyloxy-N-alkoxyamides'Cavanagh, Katie Lee; Glover, Stephen ; Price, Helen; Schumacher, Rhiannon Rose11-Mar-2010
2005Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stressHaymet, Anthony D J; Bryk, Taras; Smith, Erica 12-Aug-2014
2011Structures of N,N-Dialkoxyamides: Pyramidal Anomeric Amides with Low AmidicityGlover, Stephen ; White, Jonathan M; Rosser, Adam Andrew ; Digianantonio, Katherine M25-Jan-2012